(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane

C14H16FN5 — CID 70675000

IUPAC(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cn1
InChIInChI=1S/C14H16FN5/c15-14-2-1-11(7-16-14)12-8-20(18-17-12)13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9H2/t13-/m0/s1
InChIKeyBFHAQTHGFRDUIW-ZDUSSCGKSA-N
MW273.31 g/mol
LogP1.75
Rot. Bonds2

About (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70675000) has the molecular formula C14H16FN5 and a molecular weight of 273.31 g/mol. Its IUPAC name is (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70675000
Molecular FormulaC14H16FN5
Molecular Weight273.31 g/mol
Exact Mass273.14
IUPAC Name(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cn1
InChIInChI=1S/C14H16FN5/c15-14-2-1-11(7-16-14)12-8-20(18-17-12)13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9H2/t13-/m0/s1
InChIKeyBFHAQTHGFRDUIW-ZDUSSCGKSA-N
XLogP1.75
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70675000) is (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cn1.
What is the InChIKey of (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is BFHAQTHGFRDUIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16FN5/c15-14-2-1-11(7-16-14)12-8-20(18-17-12)13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9H2/t13-/m0/s1.
What are the key properties of (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 273.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70675000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).